N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidopropanamide

• ChemBase编号: 444483
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(NC(C(=O)NCc1c(Oc2c(F)cccc2)nccc1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H18FN3O4S/c1-11(20-25(2,22)23)15(21)19-10-12-6-5-9-18-16(12)24-14-8-4-3-7-13(14)17/h3-9,11,20H,10H2,1-2H3,(H,19,21)
• InChIKey: MWGYFERNFFTDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidopropanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methanesulfonamidopropanamide
• 别名: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)alaninamide

理论计算性质

JChem

• Acid pKa: 10.317724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8960944
• LogD (pH = 7.4): 0.8956895
• Log P: 0.8961549
• 摩尔折射率: 89.4874 cm^3
• 极化性: 35.260193 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6